Database statistics:

A total of 3,826 entries, including 300+ Fe-based rare-earth-free magnets discovered through our adaptive genetic algorithm (AGA) searches, are registered in our database. Data statistics are summarized here.

Phase diagrams:

Binary phases: Fe-N (38 entries), Fe-S (45 entries), Fe-Si (47 entries), Co-N (183 entries), Zr-Co (42 entries), among others.
Ternary phases: Fe-Co-N (272 entries), Fe-Co-S (34 entries), Zr-Co-B (50 entries), Zr-Co-C (55 entries), Zr-Co-N (79 entries), among others.

Benchmark test:

Benchmark results are summarized here, where we compare theoretical and experimental values.
random selection: Cr-N (85 entries found)
Displaying 15 entries out of 15 entries found.
Crystallographic data Sstructural stability [Footnotes] Magnetic properties [Footnotes, magnetic units] Methods References
Materials ID Formula Formula units per cell Atomic sites per cell Crystal system Space group [Number] Formation energy (eV/atom) Energy relative to convex hull (eV/atom) Structure search Averaged magnetic moment (μB/atom) Magnetic polarization, Js (T) Magnetic easy axis Magnetic anisotropy constants:
Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3)		 Curie temperature, TC (K) Methods References
MMD-774 FeCo5S2 2 16 monoclinic Pc [7] -0.023 0.252 AGA search 0.76 0.80 c 0.80 0.77 -0.03 . . DFT MS
MMD-777 FeCo5S2 2 16 monoclinic Pc [7] -0.024 0.251 AGA search 0.84 0.87 b 0.01 -1.03 -1.04 . . DFT MS
MMD-781 FeCo2S 4 16 monoclinic Pc [7] -0.068 0.222 AGA search 1.19 1.22 b 0.37 -0.04 -0.41 . . DFT MS
MMD-789 Fe2CoS 4 16 monoclinic Pc [7] -0.096 0.193 AGA search 1.47 1.47 c 0.47 0.40 -0.07 . . DFT MS
MMD-793 Fe2CoS 4 16 monoclinic Pc [7] -0.098 0.191 AGA search 1.44 1.45 b 0.45 -0.21 -0.66 . . DFT MS
MMD-1259 Fe7S12 4 76 monoclinic Pc [7] -0.287 0.237 MP 0.00 0.00 . . . . . . DFT mp-684707
MMD-1918 CoSi7N10 2 36 monoclinic Pc [7] -0.775 . MP 0.17 0.16 . . . . . . DFT mp-1246538
MMD-1936 CoGe7N10 2 36 monoclinic Pc [7] 0.216 . MP 0.06 0.05 . . . . . . DFT mp-1247269
MMD-2292 FeGe7N10 2 36 monoclinic Pc [7] 0.197 . MP 0.22 0.18 . . . . . . DFT mp-1245701
MMD-2317 FeSi7N10 2 36 monoclinic Pc [7] -0.804 . MP 0.22 0.21 . . . . . . DFT mp-1246746
MMD-2956 MnGe7N10 2 36 monoclinic Pc [7] 0.133 . MP 0.28 0.23 . . . . . . DFT mp-1245837
MMD-2970 MnSi7N10 2 36 monoclinic Pc [7] -0.852 . MP 0.28 0.27 . . . . . . DFT mp-1246278
MMD-3341 Si7NiN10 2 36 monoclinic Pc [7] -0.765 . MP 0.00 0.00 . . . . . . DFT mp-1246774
MMD-3344 NiGe7N10 2 36 monoclinic Pc [7] 0.213 . MP 0.00 0.00 . . . . . . DFT mp-1246798
MMD-3590 CrN2 4 12 monoclinic Pc [7] 0.358 0.712 MP 0.00 0.00 . . . . . . DFT mp-1015076
Footnotes:
  1. Formation energy:
    We perform DFT calculations to calculate the total enegies of all the structures. The formation energy is computed with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary (theoretical lower limit) in a compositional phase diagram. Metastable compounds lie above the hull, and the energy relative to the hull (distance to the hull) is a useful quantity to examine the metastability of a new compound. The lower the formation energy above the convex hull, the more likely it is for the material to exist.
  2. Magnetic anisotropy constants:
    Magnetic anisotropy constant, Ka-c, is defined as Ka-c = Ea-Ec, where Ea and Ec are the total energies per volume for the magnetization oriented along the crystallographic a and c axes, respectively. Similarly, Kb-c and Kb-a are defined as Kb-c = Eb-Ec and Kb-a = Eb-Ea, respectively. For cubic crystal systems, magnetic anisotropy constant is calculated as Kd-a = Ed-Ea, where Ed is the total energy per volume for the magnetization oriented along the body-diagonal direction of the unit cell.
Collaborative PIs:
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